pentadeuterioethyl | 71668-46-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 英文名称: pentadeuterioethyl
• 英文别名: Pentadeuterio-aethyl；Pentadeuterioethyl
• CAS: 71668-46-7
• 化学式: C₂H₅
• 分子量: 34.022
• InChiKey: QUPDWYMUPZLYJZ-KPAILUHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  氘代盐酸 、 pentadeuterioethyl 生成 盐酸 、 乙烷-d6
  参考文献：
  名称：

  反应的动力学和热化学 C2D6 + Cl .dblharw。C2D5 + DCl。乙基-d5和乙基自由基的形成热

  摘要：

  标题反应的双分子速率常数已使用超低压反应器技术 (VLPR) 在 295 K 下测量。发现室温 (295 K) 下的速率常数为 k/sub 1/ = (8.30 /plus / 0.7) /times/ 10/sup /minus/12/ cm/sup 3//（分子/中心点/秒）。发现K/sub 1/ 的值，即室温下的平衡常数，为(4.70 /加减/ 0.3) /倍/10/sup 2/。从 295 K /delta/H/sub f//degree/(C/sub 2/D/sub 5/) = (24.30 /plus minus/ 0.4) kcal/mol 和 DH/degree/(C/ sub 2/D/sub 5/-D) = 102.8 /加减/0.4 kcal/mol。使用已知的零点能量差 DH/degree/(C/sub 2/H/sub 5/-H) 可以计算为 100.4 kcal/mol

  DOI：

  10.1021/ja00183a010
• 作为产物：
  描述：

  乙烷-d6 在 氯 作用下， 7.0 ℃ 、2.8 kPa 条件下， 生成 pentadeuterioethyl
  参考文献：
  名称：

  从 C2H6、C2D6、CH3CHCl2、CD3CHCl2、CH3CCl3 和 CD3CCl3 中的甲基中提取氢/氘的竞争性光氯化和动力学同位素效应

  摘要：

  已经使用甲烷在 7-95 °C 的温度范围内研究了通过光化学产生的基态氯原子从乙烷、1,1-二氯乙烷、1,1,1-三氯乙烷及其一些氘代类似物中提取氢和氘作为竞争对手。报告了以下反应的速率常数及其温度系数： 在所有情况下均观察到阿伦尼乌斯定律温度相关性。混合初级和 α-次级动力学同位素效应为 k1/k2 = 2.79 ± 0.27、k4/k6 = 4.13 ± 0.32、k7/k8 = 1.46 ± 0.12 在 298 K 并降低至 k1/k2 = 2.53 ± 0.26、k = 4.06 ± 0.28，k7/k8 = 1.45 ± 0.09 在 370 K，显示“正常”温度依赖性。从甲基中提取 H/D 的动力学同位素效应随着相邻氯甲基中氯取代基数量的增加而降低。β-二次同位素效应 k3/k5 接近于 1，并显示出轻微的逆温度依赖性。

  DOI：

  10.1139/v85-185

文献信息

• Assignment of the infrared spectrum for the ethyl radical
  作者：J. Pacansky、M. Dupuis

  DOI：10.1021/ja00366a007

  日期：1982.1

  The infrared spectra of CH/sub 3/CH/sub 2/, CH/sub 3/CD/sub 2/, CD/sub 3/CH/sub 2/, and CD/sub 3/CD/sub 2/ have been observed in argon matrices by photolysis of the corresponding dipropionyl peroxides. The spectra of the isotopic species coupled with detailed ab initio calculations have provided the basis for an assignment. The analysis has revealed the spectral features that are clearly a manifestation

  CH/sub 3/CH/sub 2/、CH/sub 3/CD/sub 2/、CD/sub 3/CH/sub 2/、CD/sub 3/CD/sub 2/的红外光谱分别为通过相应的二丙酰过氧化物的光解在氩气基质中观察到。同位素物种的光谱加上详细的从头算计算为分配提供了基础。分析揭示了光谱特征，这些特征显然是未配对电子的表现形式。
• Atmospheric Chemistry of CF3O Radicals: Reaction with CH4, CD4, CH3F, CF3H, 13CO, C2H5F, C2D6, C2H6, CH3OH, i-C4H8, and C2H2
  作者：Timothy J. Wallington、James C. Ball

  DOI：10.1021/j100010a034

  日期：1995.3

  A relative rate technique has been used to study the title reactions at 296 +/- 2 K. Using a reference rate constant of k(CF3O + CH4) = (2.2 +/- 0.2) x 10(-14) cm(3) molecule(-1) s(-1), rate constants (in 709 Torr of air diluent) for the reactions of CF3O radicals with the following reactants were established; CD4, (5.1 +/- 1.6) x 10(-15); CH3F, (2.4 +/- 0.3) x 10(-14); CF3H, <6 x 10(-16); (CO)-C-13, (7.2 +/- 0.7) x 10(-14); C2H5F, (3.2 +/- 0.5) x 10(-13); C2D6, (6.3 +/- 1.1) x 10(-13); C2H6, (1.4 +/- 0.3) x 10(-12); CH3OH, (2.5 +/- 0.4) x 10(-12); i-C4H8, (6.1 +/- 1.3) x 10(-12); C2H2, (1.7 +/- 0.3) x 10(-11) cm(3) molecule(-1) s(-1). The rate of the reaction of CF3O radicals with (CO)-C-13 was observed to be dependent on the total pressure. In 100 Torr of total pressure of air diluent, k(CF3O + (CO)-C-13) = (4.6 +/- 0.5) x 10(-14) cm(3) molecule(-1) s(-1). The reaction of CF3O with (CO)-C-13 gives (CO2)-C-13 in a yield of 96 +/- 896. Implications for the atmospheric chemistry of CF3O radicals are discussed.
• James; Steacie, Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, 1958, vol. 245, p. 470
  作者：James、Steacie

  DOI：——

  日期：——
• Kinetics of the Reactions of Cl Atoms with C2D6 and C2D5 and the Disproportionation of 2C2D5. The Deuterium Isotope Effect
  作者：Otto Dobis、Sidney W. Benson、Terence J. Mitchell

  DOI：10.1021/j100098a026

  日期：1994.11

  The kinetics of the Cl atom reaction with perdeuterated ethane has been reinvestigated at 298 K using the complete mechanism of reactions occurring in the very low-pressure reactor (VLPR) experimental flow system. The following rate constants (cm(3)/(molecule s)) were measured for the following elementary steps: Cl + C2D6 -->(1) DCl + C2D5, k(1D) = (2.11 +/- 0.05) x 10(-11); Cl + C2D5 -->(2) DCl + C2D4, k(2D) (1.21 +/- 0.06) x 10(-11); and 2C(2)D(5) -->(3) C2D6 + C2D4, k(3D) (2.08 +/- 0.18) x 10(-12). A rough estimate for the reaction Cl + C2D4 -->(4) DCl + C2D3 gives k(4D) similar or equal to (9.4 +/- 2.0) x 10(-14), indicating that it is an unimportant side process in the system. C-2 and Cl mass balances are good to 98.5 +/- 1% without taking reaction 4 into account. Combining these rate constants with earlier measurements from the study of the Cl + C2H6 system, the kinetic deuterium isotope effect for the first step is obtained as k(1H)/k(1D) = 2.89 +/- 0.08. This is now in good agreement with literature values. It is about 43% of the theoretical maximum value of simple H/D abstraction, and this weak isotope effect is attributed to the isotope sensitive zero-point energy increase of a bent transition state geometry. Highly exothermic reactions 2 and 3 disclose no measurable deuterium isotope effects. Recently reported 25-fold higher values of k(2H) are shown to require abnormal collision diameters in excess of 11 Angstrom.
• Differential cross section polarization moments: Location of the D-atom transfer in the transition-state region for the reactions Cl+C2D6→DCl(v′=0,J′=1)+C2D5 and Cl+CD4→DCl(v′=0,J′=1)+CD3
  作者：T. Peter Rakitzis、S. Alex Kandel、Topaz Lev-On、Richard N. Zare

  DOI：10.1063/1.475236

  日期：1997.12.8

  The photoloc technique can permit the measurement of not only the state-to-state differential cross section but also its complete product polarization dependence for all moments of orientation and alignment with k⩽2. We have realized this possibility for the reaction Cl+C2D6→DCl(v′=0,J′=1)+C2D5 at a collision energy of 0.25 eV, for which we have measured the differential cross section, 1/σ(dσ00/dΩr), and the four polarization-dependent moments of the differential cross section, A1(1)stf, A0(2)stf, A1(2)stf, and A2(2)stf, in the stationary target frame (STF), which are defined by Aq(k)stf=(dσkqstf/dΩr)/(dσ00/dΩr). For the Cl+CD4→DCl(v′=0,J′=1)+CD3 reaction at a collision energy of 0.28 eV we have also determined 1/σ(dσ00/dΩr) and A0(2)stf. The laboratory speed distributions of the DCl(v′=0,J′=1) products are measured using 2+1 resonance-enhanced multiphoton ionization (REMPI) and the core-extraction technique. The polarization-dependent differential cross sections are determined from the dependence of the core-extracted profiles on the photolysis and probe polarizations. Recent studies have shown that the Cl+CD4 and Cl+C2D6 both show scattering behavior described by the line-of-centers model and both yield rotationally cold DCl products with little energy in the alkyl fragments. Despite these similarities, we measure DCl(v′=0,J′=1) product polarizations that differ greatly for these two reactions. For the Cl+CD4 reaction, we find that JDCl is maximally aligned perpendicular to an axis close to the product scattering direction, uDCl. For the Cl+C2D6 reaction, we find that JDCl is half-maximally aligned perpendicular to the line-of-centers direction. We interpret these results in terms of the location of the D-atom transfer along the reaction coordinate, positing that the D-atom transfer for the Cl+CD4 reaction occurs late in the reactive process and the D-atom transfer for the Cl+C2D6 reaction occurs earlier near the distance of closest approach. We interpret the difference in the locations of the D-atom transfer to be the cause of the large differences in the Arrhenius pre-exponential factors of the Cl+CD4 and Cl+C2D6 reactions.